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Sm(HoIr)4

Alexandria ALEX

Alex-ID: agm003594036 · Space group: P4_2/n (#86)

Basic Information

Formula
Sm(HoIr)4
Alex-ID
agm003594036
Elements
3
Sites
18
Space group
P4_2/n (#86)
Crystal system
tetragonal
Volume
447.06
ų
Cell a
5.6360
Å
Cell b
8.9062
Å
Cell c
8.9062
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm(HoIr)4
Sm
2.00 · 11.1%
Ho
8.00 · 44.4%
Ir
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1676
eV/atom
Formation energy
-0.6453
eV/atom
Corrected total energy
-128.5778
eV
Raw total energy
-128.5778
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.2851
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_177_spg86

Decomposition

Sm2Ho2Ir3 Ho4Ir3 SmIr2

Computed at

2022-04-06 00:29:10.039151

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003594036).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003594036
data_agm003594036
_cell_length_a     5.63604
_cell_length_b     8.90623
_cell_length_c     8.90623
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       447.05579
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Sm2 Sm 0.50000 0.50000 0.50000 1.00000
  Ho1 Ho 0.39156 0.33112 0.90751 1.00000
  Ho2 Ho 0.89156 0.59249 0.83112 1.00000
  Ho3 Ho 0.39156 0.66888 0.09249 1.00000
  Ho4 Ho 0.10844 0.16888 0.59249 1.00000
  Ho5 Ho 0.60844 0.90751 0.66888 1.00000
  Ho6 Ho 0.10844 0.83112 0.40751 1.00000
  Ho7 Ho 0.89156 0.40751 0.16888 1.00000
  Ho8 Ho 0.60844 0.09249 0.33112 1.00000
  Ir1 Ir 0.60728 0.78239 0.36653 1.00000
  Ir2 Ir 0.60728 0.21761 0.63347 1.00000
  Ir3 Ir 0.10728 0.86653 0.71761 1.00000
  Ir4 Ir 0.89272 0.28239 0.86653 1.00000
  Ir5 Ir 0.89272 0.71761 0.13347 1.00000
  Ir6 Ir 0.39272 0.36653 0.21761 1.00000
  Ir7 Ir 0.39272 0.63347 0.78239 1.00000
  Ir8 Ir 0.10728 0.13347 0.28239 1.00000
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